7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20BrN3O4 — CID 53146472

IUPAC7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(Br)o1)C(C(=O)N(C)C)C2
InChIInChI=1S/C19H20BrN3O4/c1-11(24)21-14-5-4-12-9-15(18(25)22(2)3)23(10-13(12)8-14)19(26)16-6-7-17(20)27-16/h4-8,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyXRDFJNPAOBLHJW-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.66
Rot. Bonds3

About 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53146472) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53146472
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(Br)o1)C(C(=O)N(C)C)C2
InChIInChI=1S/C19H20BrN3O4/c1-11(24)21-14-5-4-12-9-15(18(25)22(2)3)23(10-13(12)8-14)19(26)16-6-7-17(20)27-16/h4-8,15H,9-10H2,1-3H3,(H,21,24)
InChIKeyXRDFJNPAOBLHJW-UHFFFAOYSA-N
XLogP2.66
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53146472) is 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(Br)o1)C(C(=O)N(C)C)C2.
What is the InChIKey of 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XRDFJNPAOBLHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-11(24)21-14-5-4-12-9-15(18(25)22(2)3)23(10-13(12)8-14)19(26)16-6-7-17(20)27-16/h4-8,15H,9-10H2,1-3H3,(H,21,24).
What are the key properties of 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 434.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).